LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar  3 20:56:57 EST 2016

units           real
neigh_modify    delay 2 every 1
#newton          off

boundary        p p p

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmmfsw
improper_style  harmonic

pair_style      lj/charmmfsw/coul/charmmfsh 8 12
Switching to CHARMM coulomb energy conversion constant (src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp:55)
pair_modify     mix arithmetic

fix             cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify      cmap energy yes

read_data       gagg.data fix cmap crossterm CMAP
  orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  34 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  12 = max dihedrals/atom
  scanning impropers ...
  1 = max impropers/atom
  reading bonds ...
  33 bonds
  reading angles ...
  57 angles
  reading dihedrals ...
  75 dihedrals
  reading impropers ...
  7 impropers
  4 = max # of 1-2 neighbors
  7 = max # of 1-3 neighbors
  13 = max # of 1-4 neighbors
  16 = max # of special neighbors

special_bonds   charmm
fix             1 all nve

#fix             1 all nvt temp 300 300 100.0
#fix             2 all shake 1e-9 500 0 m 1.0

velocity        all create 0.0 12345678 dist uniform

thermo          1000
thermo_style    custom step ecoul evdwl ebond eangle edihed f_cmap eimp
timestep        2.0

run             100000
Neighbor list info ...
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/charmmfsw/coul/charmmfsh, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.96 | 14.96 Mbytes
Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro 
       0     16.28796  -0.85933785    1.2470497    4.8441789    4.5432816    -1.473352   0.10453023 
    1000    18.817034  -0.84376064   0.78927748    2.7554954    4.4369572   -2.7762224   0.12700913 
    2000    18.091506   -1.0458619   0.72328506    3.0956514    4.6724302   -2.3582544   0.22717594 
    3000    17.841047   -1.2177066   0.72658478    2.6693344    5.4322049   -2.0735857  0.075472354 
    4000    16.203768  -0.43010212   0.99813471    3.9020929    5.2015958    -2.562376   0.17393693 
    5000     17.74278  -0.58387686    0.9095749    3.4440437    4.5474453   -2.3771369   0.12369887 
    6000     18.84065   -1.5987004   0.81046711    2.9214019    4.5243733   -2.3180496   0.12365723 
    7000     18.84546  -0.96510756   0.57164583    3.0069325    4.6579161   -2.8966842     0.186473 
    8000    16.965729  -0.85937109   0.62698075    3.6416157    5.2427548   -2.4812956   0.14018019 
    9000    16.847152  -0.23916172   0.76630295    3.8009862    4.4066861   -2.2021529    0.1798796 
   10000    17.553635   -1.2829068    1.1657706    3.9123497    5.0547767   -2.9598952   0.34416632 
   11000    17.985843   -1.5465483   0.84770758    3.3368358     5.662125   -2.6329553   0.24353243 
   12000    17.803319   -1.0407393   0.74246545    3.6148795    4.7651004   -2.5084817   0.10619442 
   13000    18.979266   -1.3899293   0.54141439    2.8249302    4.7550121   -2.5037554   0.11955235 
   14000    17.009105  -0.79638876   0.94514282    3.8784001    4.5107273   -2.2861709  0.076774568 
   15000     16.52792 -0.099911028   0.73468109    3.6878436    5.0897919   -2.6694045    0.1846061 
   16000    18.602333   -1.2207715   0.73683889    3.5724426    4.2967652   -2.1185335   0.14454439 
   17000    18.548631   -1.4459452   0.87132388    3.1082541    4.4173372   -2.1488103   0.05085499 
   18000    18.274944   -0.9082365   0.78279222    3.2003259    4.2230915   -2.0279073  0.067678678 
   19000    18.363395   -1.5446376   0.84278631    3.5192748    4.5827839   -2.3655766   0.16111203 
   20000     17.92959  -0.78977685   0.83244452    3.3573732    4.5008538   -2.7568218   0.18551385 
   21000    16.294685  -0.43068016    1.0820062    4.1094083    4.6392086   -2.4608104    0.1504371 
   22000    17.945194     -1.12622   0.86476498    3.3577152     4.673294   -2.4760964  0.081229709 
   23000     18.59629   -1.3692394   0.67592321     3.493029    4.5943035    -2.221834   0.13764568 
   24000    17.636587  -0.46892268   0.59584902    3.2114851    4.7133747   -2.4081857   0.26633414 
   25000    16.620668  -0.75136289    1.0243884    4.0835198    5.1451753   -2.6824535   0.24777903 
   26000     18.59225   -1.0967117   0.56177724    3.2556596    4.3523235   -2.4816091    0.1788868 
   27000    19.188088    -1.871277   0.96616357    3.0120122    4.3122826   -2.2148745   0.10347086 
   28000    17.912724  -0.90553766    1.1257482    3.2754041    4.2225708   -2.4365707    0.1807316 
   29000     17.81248   -1.1502128   0.95470623    3.4118416    4.6659831   -2.1613317   0.11462518 
   30000    17.018989  -0.89064809   0.84950442    4.1712342    4.4636021   -2.3306882   0.15623897 
   31000    18.547066   -1.5339831   0.89944952    3.3517223    4.7396826   -2.6121868   0.15212539 
   32000    17.200059   -1.0016932   0.81295912    4.0695758    4.5595904   -2.3605079    0.1387539 
   33000    17.531814  -0.70849955   0.75743835     3.226091     4.476408   -2.1190694  0.055884538 
   34000    18.325131   -1.2897672   0.89479605    3.1671187    4.2968993   -1.9697837   0.17312732 
   35000    18.289817   -1.0149458   0.75194781    3.4275427    4.5914578   -2.3206357   0.12126296 
   36000    17.111721  -0.59386121   0.84127598    3.5534448    5.0274338     -2.36455  0.090112107 
   37000    17.748767  -0.91029178   0.77689229    3.8018169    4.7249541   -2.4255194  0.054726961 
   38000      17.2172  -0.43070288   0.88086005    3.5586613    4.3203841   -2.0587465  0.050764106 
   39000    18.482481  -0.75351762   0.87677942    2.9007389    4.7178108   -2.6463003   0.25313342 
   40000    18.465192   -1.4076534   0.92705504    3.3546181    4.4030743   -2.3873054  0.071878288 
   41000     18.12592   -1.5839327    0.6979962    3.2851401    5.2815413   -2.3054411   0.11390788 
   42000    18.376705   -1.0077349   0.70647799    2.9499245    4.6421626   -2.3504786   0.17673009 
   43000    16.929642  -0.72975766   0.90203733    3.7176511    4.7292387   -2.2860424  0.084829761 
   44000    17.271104  -0.99868378    1.0201679    4.1153184    4.2727269   -2.1172719    0.1029166 
   45000    18.230889   -1.0093287   0.85777597    2.8550682    4.3913999   -2.0720155  0.073553812 
   46000    18.241544   -1.7077516   0.95512232    3.8878131    4.3812806   -2.3031674   0.10194331 
   47000     18.12818  -0.83919194   0.71483948    2.7541388    4.7432398   -2.2644558  0.053413336 
   48000    17.965762  -0.92946694   0.70540637    3.4567259    4.5010549   -2.3038276   0.15002746 
   49000    16.815211   0.19052416    1.0076747    3.1045662    4.9638411   -2.3712162    0.1057081 
   50000    17.193025  -0.89817177    1.2261029    3.7515175    4.4880145   -2.2643247   0.29712734 
   51000    18.665005  -0.84670757   0.56076732    3.0839868     4.458076   -2.2261738  0.046374416 
   52000    17.619937  -0.89986585   0.64159147    3.7530936    4.8769799   -2.3791391   0.13429701 
   53000    16.916466  -0.58872911   0.96495189    3.6755814    4.7419669   -2.3886804   0.20915197 
   54000    17.199476  -0.88155666   0.64336469     3.927811    4.8019389   -2.2773601   0.18734294 
   55000    18.158496  -0.81126798   0.68333055    2.9741959    4.4463001   -2.1864535  0.071857857 
   56000    17.860471      -1.6993    1.2366001    3.7857634    4.7701817   -2.4192649   0.15619688 
   57000    18.444698  -0.82854071   0.63506471    3.1823771    4.4432216   -2.2987011    0.1407306 
   58000    18.047238   -1.4404915    1.0095109    3.7328328    4.6385391   -2.1656547  0.068584173 
   59000    16.990212  -0.81630542   0.73745944    4.2847598    5.1556617   -2.4218952  0.044901478 
   60000    18.164864  -0.68273809   0.60589655    3.1085907    4.5637459   -2.2379342   0.11464892 
   61000    17.772457   -1.1890999   0.80411722    3.7218185    4.7750335   -2.4439724   0.11358571 
   62000    17.192042 -0.095008686   0.71713238    3.2284848    4.9345758   -2.4377098   0.12788027 
   63000    16.877969  -0.62181425    0.8931036    3.6147379    5.3541158    -2.302381  0.072736635 
   64000    17.934695   -1.1664658   0.74610888    3.5102215    4.6537266   -2.3495291   0.18818648 
   65000    17.034947  -0.59670985    0.7590603    3.4896411    5.0725358   -2.3057016  0.067650159 
   66000    18.259418  -0.57940688   0.55125252    3.2917088    4.4949827   -2.3128319   0.17052154 
   67000    16.656512   -1.1797815   0.88985636    4.3326457    4.7143632   -2.4187476   0.35820295 
   68000    18.218359  -0.98502226    0.8053151    2.8694875    4.6774476   -2.2750794  0.027475615 
   69000    18.591716   -1.2961393   0.85778116    3.4232791    4.3626988   -2.2150059  0.047420611 
   70000    18.282862   -1.5115081    1.1486318    3.1099158    4.5945816   -2.1742452   0.15701805 
   71000    17.722244   -1.3606013   0.98913854    3.9050958    4.4617942   -2.1980629   0.16665753 
   72000    17.578225   -1.0672968    1.1898075    3.3110576    4.6292013   -2.1893929   0.15802869 
   73000    17.700619   -1.1203382   0.68447774    3.7617044    4.5508307   -2.2031338  0.046795482 
   74000    18.864586   -1.3377627   0.54243736    3.1047677    4.6094993   -2.2506839    0.0618695 
   75000    17.252732  -0.75791613   0.79934329    3.6289993    4.8336985   -2.3716023  0.048355835 
   76000    15.625117  -0.17710917    1.0083339    4.5957493    4.3952808   -2.0145142    0.2165007 
   77000    18.663599    -1.214034   0.73808593    3.1282966    4.1967921     -2.04274   0.20129707 
   78000    16.687112  -0.81273153    1.0670946    3.5384094    5.3755076   -2.1922472  0.025711096 
   79000    18.169502    -1.443215    1.1859821    3.4043489    4.3415317   -2.3447052   0.11854425 
   80000    18.787124   -1.6654307    1.0501597    3.0298408    4.2077733   -1.9985344   0.26128514 
   81000    17.807683   -1.3429276   0.83231514    3.8051489     4.659607   -2.3866437   0.20196892 
   82000    17.331324  -0.78827019   0.95190013    3.7412416    4.3529018    -2.307155  0.073785492 
   83000    17.597954  -0.36573657   0.84239516    3.1227374    4.5709276   -2.2732398   0.12571923 
   84000    17.961063   -1.2301714   0.65709128    3.5308724    4.5505295   -2.4116051   0.14784451 
   85000    18.034924   -1.1445169    1.1114893    3.2704327    4.4570221   -2.3336871  0.084147643 
   86000     18.35847   -1.0687438   0.71638387    3.2994265    4.7224093   -2.6523985    0.2338977 
   87000    17.297387  -0.36290631   0.67031988    3.9566445    4.6234059   -2.8008118   0.22786876 
   88000    17.179923  -0.40756603    1.0448818    3.4777257     4.454146    -2.420876   0.18845717 
   89000    17.548178   -1.2104623   0.81223923    3.8553959    4.8092953   -2.3606086   0.16057241 
   90000    18.203445   -1.2476535   0.93776844    3.3519306    4.5880767   -2.3299626   0.13273664 
   91000    17.577661   -0.9536919   0.98278572    3.6805268     4.269043   -2.2758847   0.16458677 
   92000    17.249982   -1.2620718    1.2379068     4.077245    4.6893055   -2.3623079  0.080584665 
   93000    17.263474   -1.1194017   0.56075789    3.9937658    4.9398469    -2.458799    0.1178667 
   94000    17.794002  -0.94808955   0.82296171    3.4988835     4.723922   -2.4525227  0.093849723 
   95000    17.380526   -1.3184326    1.2273125      4.01341    4.3749028   -2.1577427   0.12183053 
   96000    17.421883   -1.0247407   0.98739686    4.1656417    4.5509065   -2.5533884   0.15050166 
   97000    18.097453  -0.82643049   0.58678318    3.5934164    4.2844244    -2.187686    0.1173314 
   98000    17.110826   -0.9875292    1.1047966    3.5373119    4.9434687   -2.3951197  0.051018748 
   99000    17.497671  -0.72505537    1.1343346    3.3335263    4.7133241   -2.3170405   0.18322857 
  100000    17.502653   -1.2246734   0.85121721     4.132924    4.6912393    -2.605162   0.24425609 
Loop time of 2.20757 on 1 procs for 100000 steps with 34 atoms

Performance: 7827.606 ns/day, 0.003 hours/ns, 45298.646 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.80344    | 0.80344    | 0.80344    |   0.0 | 36.39
Bond    | 1.0867     | 1.0867     | 1.0867     |   0.0 | 49.22
Neigh   | 0.0081377  | 0.0081377  | 0.0081377  |   0.0 |  0.37
Comm    | 0.017823   | 0.017823   | 0.017823   |   0.0 |  0.81
Output  | 0.0011017  | 0.0011017  | 0.0011017  |   0.0 |  0.05
Modify  | 0.21444    | 0.21444    | 0.21444    |   0.0 |  9.71
Other   |            | 0.07595    |            |       |  3.44

Nlocal:    34 ave 34 max 34 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    395 ave 395 max 395 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395
Ave neighs/atom = 11.6176
Ave special neighs/atom = 9.52941
Neighbor list builds = 230
Dangerous builds = 0
Total wall time: 0:00:02
